3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid

C34H41N3O8 — CID 67538322

About 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid

3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid (PubChem CID 67538322) has the molecular formula C34H41N3O8 and a molecular weight of 619.72 g/mol. Its IUPAC name is 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid
• PubChem CID: 67538322
• Molecular Formula: C34H41N3O8
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.29
• IUPAC Name: 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid
• SMILES: COc1cc(C=CC(=O)O)c2ccc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1
• InChI: InChI=1S/C34H41N3O8/c1-34(2,3)45-33(41)37(22-23-5-8-29-30(19-23)44-18-17-43-29)25-11-13-35(14-12-25)15-16-36-28-21-26(42-4)20-24(6-10-32(39)40)27(28)7-9-31(36)38/h5-10,19-21,25H,11-18,22H2,1-4H3,(H,39,40)
• InChIKey: BGUGFJOBENAKAK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid?

The IUPAC name of 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid (CID 67538322) is 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid?

The canonical SMILES for 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid is COc1cc(C=CC(=O)O)c2ccc(=O)n(CCN3CCC(N(Cc4ccc5c(c4)OCCO5)C(=O)OC(C)(C)C)CC3)c2c1.

What is the InChIKey of 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid?

The InChIKey is BGUGFJOBENAKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O8/c1-34(2,3)45-33(41)37(22-23-5-8-29-30(19-23)44-18-17-43-29)25-11-13-35(14-12-25)15-16-36-28-21-26(42-4)20-24(6-10-32(39)40)27(28)7-9-31(36)38/h5-10,19-21,25H,11-18,22H2,1-4H3,(H,39,40).

What are the key properties of 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid?

3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid has a molecular weight of 619.72 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]ethyl]-7-methoxy-2-oxoquinolin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67538322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).